neodymium(3+);trithiocyanate;heptahydrate

C3H14N3NdO7S3 — CID 6431941

IUPACneodymium(3+);trithiocyanate;heptahydrate
SMILESN#C[S-].N#C[S-].N#C[S-].O.O.O.O.O.O.O.[Nd+3]
InChIInChI=1S/3CHNS.Nd.7H2O/c3*2-1-3;;;;;;;;/h3*3H;;7*1H2/q;;;+3;;;;;;;/p-3
InChIKeyYADUHDUBHXHZJI-UHFFFAOYSA-K
MW444.60 g/mol
LogP-5.73
Rot. Bonds

About neodymium(3+);trithiocyanate;heptahydrate

neodymium(3+);trithiocyanate;heptahydrate (PubChem CID 6431941) has the molecular formula C3H14N3NdO7S3 and a molecular weight of 444.60 g/mol. Its IUPAC name is neodymium(3+);trithiocyanate;heptahydrate.

Molecular Properties

Compound Nameneodymium(3+);trithiocyanate;heptahydrate
PubChem CID6431941
Molecular FormulaC3H14N3NdO7S3
Molecular Weight444.60 g/mol
Exact Mass441.91
IUPAC Nameneodymium(3+);trithiocyanate;heptahydrate
SMILESN#C[S-].N#C[S-].N#C[S-].O.O.O.O.O.O.O.[Nd+3]
InChIInChI=1S/3CHNS.Nd.7H2O/c3*2-1-3;;;;;;;;/h3*3H;;7*1H2/q;;;+3;;;;;;;/p-3
InChIKeyYADUHDUBHXHZJI-UHFFFAOYSA-K
XLogP-5.73
TPSA291.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 5-5.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of neodymium(3+);trithiocyanate;heptahydrate?
The IUPAC name of neodymium(3+);trithiocyanate;heptahydrate (CID 6431941) is neodymium(3+);trithiocyanate;heptahydrate.
What is the SMILES notation for neodymium(3+);trithiocyanate;heptahydrate?
The canonical SMILES for neodymium(3+);trithiocyanate;heptahydrate is N#C[S-].N#C[S-].N#C[S-].O.O.O.O.O.O.O.[Nd+3].
What is the InChIKey of neodymium(3+);trithiocyanate;heptahydrate?
The InChIKey is YADUHDUBHXHZJI-UHFFFAOYSA-K. The full InChI is InChI=1S/3CHNS.Nd.7H2O/c3*2-1-3;;;;;;;;/h3*3H;;7*1H2/q;;;+3;;;;;;;/p-3.
What are the key properties of neodymium(3+);trithiocyanate;heptahydrate?
neodymium(3+);trithiocyanate;heptahydrate has a molecular weight of 444.60 g/mol, XLogP of -5.73, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for neodymium(3+);trithiocyanate;heptahydrate is sourced from PubChem (CID 6431941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).